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15-Hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-7,9-dien-11-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c3e10fba-1e70-474b-9826-d77b11f2721f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 15-hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-7,9-dien-11-one
SMILES (Canonical) CC(C=CC=C(C)C)C1CCC2(C1=CC=C3C4C(C2)C(CC4NC3=O)(C)O)C
SMILES (Isomeric) CC(C=CC=C(C)C)C1CCC2(C1=CC=C3C4C(C2)C(CC4NC3=O)(C)O)C
InChI InChI=1S/C25H35NO2/c1-15(2)7-6-8-16(3)17-11-12-24(4)13-20-22-18(9-10-19(17)24)23(27)26-21(22)14-25(20,5)28/h6-10,16-17,20-22,28H,11-14H2,1-5H3,(H,26,27)
InChI Key PJZFGPOCHXWXPJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H35NO2
Molecular Weight 381.50 g/mol
Exact Mass 381.266779359 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.70
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Hydroxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-7,9-dien-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.5743 57.43%
Blood Brain Barrier + 0.6879 68.79%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6074 60.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.6014 60.14%
P-glycoprotein inhibitior + 0.5802 58.02%
P-glycoprotein substrate + 0.6288 62.88%
CYP3A4 substrate + 0.6605 66.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9099 90.99%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.6806 68.06%
CYP2C19 inhibition - 0.6620 66.20%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.7804 78.04%
CYP2C8 inhibition - 0.7584 75.84%
CYP inhibitory promiscuity - 0.6186 61.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5255 52.55%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9872 98.72%
Skin irritation - 0.7281 72.81%
Skin corrosion - 0.9070 90.70%
Ames mutagenesis - 0.6040 60.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8366 83.66%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8090 80.90%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5989 59.89%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.5895 58.95%
Thyroid receptor binding + 0.7938 79.38%
Glucocorticoid receptor binding + 0.7330 73.30%
Aromatase binding + 0.6732 67.32%
PPAR gamma + 0.6228 62.28%
Honey bee toxicity - 0.7387 73.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.6586 65.86%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.25% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.69% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 93.35% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.91% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.40% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.35% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.01% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.36% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.23% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 89.17% 90.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.71% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.65% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 86.25% 83.82%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.04% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.02% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.59% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.72% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.67% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.41% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.23% 98.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.19% 89.34%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163006482
LOTUS LTS0219119
wikiData Q104194925